============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 15 1.000 1.025 -11.983 6.013 -99.200 -91.000 HIS 19 0.900 8.838 -8.941 1.283 -99.200 -91.000 TYR 22 0.840 -1.025 -5.872 -3.750 -99.200 -91.000 PHE 26 1.000 -1.889 -0.612 -6.914 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1beiA16 ARG 1 HA 0.01 0.02 0.20 -0.75 4.34 3.81 1beiA16 ARG 1 HB2 0.00 0.03 0.05 -0.04 1.90 1.95 1beiA16 ARG 1 HB3 0.00 -0.14 0.11 -0.04 1.80 1.73 1beiA16 ARG 1 HG2 0.00 -0.00 -0.02 -0.04 1.67 1.61 1beiA16 ARG 1 HG3 0.00 0.01 -0.15 -0.04 1.67 1.49 1beiA16 ARG 1 HD2 0.00 0.00 -0.02 -0.04 3.22 3.17 1beiA16 ARG 1 HD3 0.00 0.01 0.01 -0.04 3.22 3.21 1beiA16 SER 2 H 0.00 0.14 0.00 -0.55 8.46 8.06 1beiA16 SER 2 HA 0.00 0.13 0.58 -0.75 4.49 4.45 1beiA16 SER 2 HB2 0.00 -0.00 0.20 -0.04 3.95 4.11 1beiA16 SER 2 HB3 0.00 -0.00 0.12 -0.04 3.93 4.01 1beiA16 CYS 3 H 0.01 0.63 -0.50 -0.55 8.50 8.09 1beiA16 CYS 3 HA 0.01 0.11 0.86 -0.75 4.58 4.81 1beiA16 CYS 3 HB2 0.02 -0.01 -0.05 -0.04 2.97 2.89 1beiA16 CYS 3 HB3 0.01 0.02 -0.14 -0.04 2.97 2.83 1beiA16 ILE 4 H 0.01 0.21 0.13 -0.55 8.25 8.05 1beiA16 ILE 4 HA 0.01 0.10 0.82 -0.75 4.18 4.35 1beiA16 ILE 4 HB 0.00 0.07 0.04 -0.04 1.89 1.96 1beiA16 ILE 4 HG12 0.00 -0.04 -0.32 -0.04 1.49 1.09 1beiA16 ILE 4 HG13 0.00 0.03 -0.06 -0.04 1.21 1.14 1beiA16 ILE 4 HG23 0.00 0.07 0.10 -0.04 0.93 1.06 1beiA16 ILE 4 HD13 0.00 0.03 -0.09 -0.04 0.88 0.78 1beiA16 ASP 5 H 0.01 0.09 0.18 -0.55 8.40 8.14 1beiA16 ASP 5 HA 0.05 0.19 0.62 -0.75 4.63 4.73 1beiA16 ASP 5 HB2 0.01 0.09 0.10 -0.04 2.71 2.87 1beiA16 ASP 5 HB3 0.03 0.00 0.27 -0.04 2.70 2.97 1beiA16 THR 6 H 0.04 0.55 0.36 -0.55 8.28 8.69 1beiA16 THR 6 HA -0.01 0.13 0.61 -0.75 4.39 4.37 1beiA16 THR 6 HB -0.03 0.10 -0.11 -0.04 4.32 4.23 1beiA16 THR 6 HG23 -0.10 0.01 0.06 -0.04 1.22 1.15 1beiA16 ILE 7 H 0.03 0.08 0.16 -0.55 8.25 7.96 1beiA16 ILE 7 HA 0.01 0.25 0.79 -0.75 4.18 4.47 1beiA16 ILE 7 HB 0.17 0.01 -0.24 -0.04 1.89 1.79 1beiA16 ILE 7 HG12 0.02 -0.09 -0.11 -0.04 1.49 1.26 1beiA16 ILE 7 HG13 -0.07 0.15 0.01 -0.04 1.21 1.25 1beiA16 ILE 7 HG23 0.07 -0.04 -0.35 -0.04 0.93 0.56 1beiA16 ILE 7 HD13 0.07 0.02 0.06 -0.04 0.88 0.99 1beiA16 PRO 8 HA -0.03 0.13 0.75 -0.51 4.44 4.79 1beiA16 PRO 8 HB2 -0.05 -0.06 0.04 -0.04 2.28 2.17 1beiA16 PRO 8 HB3 -0.04 0.13 0.13 -0.04 2.02 2.21 1beiA16 PRO 8 HG2 -0.11 -0.12 0.17 -0.04 2.03 1.93 1beiA16 PRO 8 HG3 -0.06 0.13 0.09 -0.04 2.03 2.15 1beiA16 PRO 8 HD2 -0.04 0.13 0.24 -0.04 3.68 3.97 1beiA16 PRO 8 HD3 -0.03 0.21 0.07 -0.04 3.65 3.86 1beiA16 LYS 9 H -0.03 0.29 0.11 -0.55 8.42 8.24 1beiA16 LYS 9 HA -0.03 0.08 0.26 -0.75 4.32 3.87 1beiA16 LYS 9 HB2 -0.02 0.03 0.12 -0.04 1.87 1.95 1beiA16 LYS 9 HB3 -0.04 -0.00 0.01 -0.04 1.79 1.71 1beiA16 LYS 9 HG2 -0.04 0.03 -0.02 -0.04 1.46 1.40 1beiA16 LYS 9 HG3 -0.03 0.12 0.03 -0.04 1.46 1.53 1beiA16 LYS 9 HD2 -0.05 0.02 -0.09 -0.04 1.69 1.52 1beiA16 LYS 9 HD3 -0.07 -0.09 -0.53 -0.04 1.68 0.95 1beiA16 LYS 9 HE2 -0.09 -0.12 -0.05 -0.04 2.99 2.69 1beiA16 LYS 9 HE3 -0.08 0.10 -0.32 -0.04 2.99 2.65 1beiA16 SER 10 H -0.06 0.01 -0.53 -0.55 8.46 7.33 1beiA16 SER 10 HA -0.10 0.07 0.27 -0.75 4.49 3.98 1beiA16 SER 10 HB2 -0.05 0.01 0.04 -0.04 3.95 3.90 1beiA16 SER 10 HB3 -0.07 0.01 -0.05 -0.04 3.93 3.79 1beiA16 ARG 11 H -0.14 0.59 -0.39 -0.55 8.46 7.98 1beiA16 ARG 11 HA -0.19 0.11 0.58 -0.75 4.34 4.09 1beiA16 ARG 11 HB2 -0.27 -0.03 0.11 -0.04 1.90 1.67 1beiA16 ARG 11 HB3 -0.46 0.02 0.01 -0.04 1.80 1.33 1beiA16 ARG 11 HG2 -1.01 0.00 0.03 -0.04 1.67 0.65 1beiA16 ARG 11 HG3 -1.70 -0.03 0.06 -0.04 1.67 -0.04 1beiA16 ARG 11 HD2 -0.18 0.02 0.07 -0.04 3.22 3.09 1beiA16 ARG 11 HD3 -0.19 -0.00 0.01 -0.04 3.22 3.00 1beiA16 CYS 12 H -0.11 0.21 -0.41 -0.55 8.50 7.65 1beiA16 CYS 12 HA 0.07 0.07 0.65 -0.75 4.58 4.61 1beiA16 CYS 12 HB2 -0.00 -0.09 -0.03 -0.04 2.97 2.81 1beiA16 CYS 12 HB3 0.00 0.08 0.07 -0.04 2.97 3.08 1beiA16 THR 13 H -0.10 0.18 -1.05 -0.55 8.28 6.76 1beiA16 THR 13 HA -0.20 0.14 0.38 -0.75 4.39 3.95 1beiA16 THR 13 HB -0.33 0.23 0.15 -0.04 4.32 4.33 1beiA16 THR 13 HG23 -0.23 -0.03 -0.01 -0.04 1.22 0.91 1beiA16 ALA 14 H -0.33 0.19 0.16 -0.55 8.40 7.88 1beiA16 ALA 14 HA -0.01 0.15 0.36 -0.75 4.34 4.08 1beiA16 ALA 14 HB3 0.06 0.03 0.09 -0.04 1.41 1.54 1beiA16 PHE 15 H -0.39 -0.02 -0.54 -0.55 8.34 6.84 1beiA16 PHE 15 HA 0.11 0.13 0.35 -0.75 4.62 4.46 1beiA16 PHE 15 HB2 0.06 0.03 -0.07 -0.04 3.15 3.13 1beiA16 PHE 15 HB3 0.05 0.05 0.03 -0.04 3.06 3.15 1beiA16 PHE 15 HD2 0.03 0.02 -0.07 -0.04 7.28 7.22 1beiA16 PHE 15 HE2 0.01 0.03 0.01 -0.04 7.38 7.39 1beiA16 PHE 15 HZ 0.01 0.02 0.01 -0.04 7.32 7.33 1beiA16 GLN 16 H 0.08 0.34 -0.31 -0.55 8.47 8.03 1beiA16 GLN 16 HA 0.19 0.10 0.88 -0.75 4.36 4.78 1beiA16 GLN 16 HB2 0.19 0.17 0.25 -0.04 2.15 2.71 1beiA16 GLN 16 HB3 0.30 -0.09 0.19 -0.04 2.02 2.38 1beiA16 GLN 16 HG2 0.23 -0.13 -0.44 -0.04 2.40 2.02 1beiA16 GLN 16 HG3 0.12 0.04 0.04 -0.04 2.39 2.55 1beiA16 GLN 16 HE21 0.17 0.01 -0.07 -0.04 6.97 7.04 1beiA16 GLN 16 HE22 0.18 0.00 -0.01 -0.04 7.69 7.82 1beiA16 CYS 17 H 0.04 0.72 -0.11 -0.55 8.50 8.61 1beiA16 CYS 17 HA 0.02 -0.04 0.31 -0.75 4.58 4.11 1beiA16 CYS 17 HB2 -0.01 0.30 -0.10 -0.04 2.97 3.12 1beiA16 CYS 17 HB3 -0.01 -0.01 -0.07 -0.04 2.97 2.84 1beiA16 LYS 18 H 0.00 0.03 -0.87 -0.55 8.42 7.03 1beiA16 LYS 18 HA -0.14 0.23 0.77 -0.75 4.32 4.42 1beiA16 LYS 18 HB2 -0.08 -0.00 -0.10 -0.04 1.87 1.64 1beiA16 LYS 18 HB3 -0.28 0.04 -0.05 -0.04 1.79 1.46 1beiA16 LYS 18 HG2 -0.34 -0.02 0.14 -0.04 1.46 1.20 1beiA16 LYS 18 HG3 -0.13 0.04 0.07 -0.04 1.46 1.39 1beiA16 LYS 18 HD2 -0.04 -0.00 -0.01 -0.04 1.69 1.59 1beiA16 LYS 18 HD3 -0.07 -0.02 -0.00 -0.04 1.68 1.55 1beiA16 LYS 18 HE2 -0.04 0.02 0.01 -0.04 2.99 2.94 1beiA16 LYS 18 HE3 -0.02 -0.03 0.00 -0.04 2.99 2.91 1beiA16 HIS 19 H 0.01 0.22 -0.34 -0.55 8.41 7.75 1beiA16 HIS 19 HA -0.01 0.17 0.77 -0.75 4.63 4.81 1beiA16 HIS 19 HB2 0.04 0.14 0.18 -0.04 3.26 3.59 1beiA16 HIS 19 HB3 0.01 -0.07 0.04 -0.04 3.20 3.14 1beiA16 HIS 19 HD2 0.07 0.18 -0.04 -0.04 6.97 7.13 1beiA16 HIS 19 HE1 0.01 -0.05 0.01 -0.04 7.75 7.67 1beiA16 SER 20 H 0.08 0.29 0.31 -0.55 8.46 8.59 1beiA16 SER 20 HA -0.12 0.16 0.53 -0.75 4.49 4.30 1beiA16 SER 20 HB2 0.01 -0.03 0.26 -0.04 3.95 4.16 1beiA16 SER 20 HB3 -0.65 -0.04 0.09 -0.04 3.93 3.28 1beiA16 MET 21 H -0.09 0.61 -0.00 -0.55 8.47 8.44 1beiA16 MET 21 HA -0.13 0.08 0.17 -0.75 4.52 3.88 1beiA16 MET 21 HB2 -0.08 0.03 0.07 -0.04 2.15 2.14 1beiA16 MET 21 HB3 -0.08 0.00 0.02 -0.04 2.03 1.93 1beiA16 MET 21 HG2 -0.05 0.06 -0.15 -0.04 2.63 2.45 1beiA16 MET 21 HG3 -0.04 0.00 -0.05 -0.04 2.56 2.43 1beiA16 MET 21 HE3 -0.06 -0.03 -0.16 -0.04 2.10 1.81 1beiA16 TYR 23 H -0.77 0.44 0.15 -0.55 8.29 7.55 1beiA16 TYR 23 HA -0.64 -0.07 0.24 -0.75 4.56 3.33 1beiA16 TYR 23 HB2 -0.08 0.07 -0.07 -0.04 3.06 2.94 1beiA16 TYR 23 HB3 -0.01 -0.08 -0.11 -0.04 2.98 2.74 1beiA16 TYR 23 HD2 -0.02 -0.00 0.02 -0.04 7.15 7.10 1beiA16 TYR 23 HE2 0.04 0.01 0.03 -0.04 6.85 6.89 1beiA16 ARG 24 H -0.10 0.56 0.22 -0.55 8.46 8.59 1beiA16 ARG 24 HA 0.00 0.03 0.22 -0.75 4.34 3.83 1beiA16 ARG 24 HB2 -0.03 0.08 -0.08 -0.04 1.90 1.82 1beiA16 ARG 24 HB3 -0.06 -0.02 -0.23 -0.04 1.80 1.44 1beiA16 ARG 24 HG2 0.00 -0.15 0.03 -0.04 1.67 1.51 1beiA16 ARG 24 HG3 -0.03 0.04 -0.20 -0.04 1.67 1.44 1beiA16 ARG 24 HD2 -0.01 -0.10 -0.04 -0.04 3.22 3.02 1beiA16 ARG 24 HD3 -0.02 0.22 0.03 -0.04 3.22 3.41 1beiA16 LEU 25 H -0.15 -0.06 -1.44 -0.55 8.37 6.17 1beiA16 LEU 25 HA -0.03 0.31 0.75 -0.75 4.35 4.62 1beiA16 LEU 25 HB2 -0.14 -0.06 -0.32 -0.04 1.64 1.08 1beiA16 LEU 25 HB3 -0.19 -0.18 -0.16 -0.04 1.64 1.07 1beiA16 LEU 25 HG 0.04 0.02 -0.24 -0.04 1.64 1.41 1beiA16 LEU 25 HD13 -0.01 0.03 -0.05 -0.04 0.93 0.86 1beiA16 LEU 25 HD23 -0.01 0.02 -0.07 -0.04 0.89 0.80 1beiA16 SER 26 H 0.11 0.06 -0.02 -0.55 8.46 8.06 1beiA16 SER 26 HA 0.11 0.21 0.65 -0.75 4.49 4.71 1beiA16 SER 26 HB2 0.12 0.03 0.11 -0.04 3.95 4.17 1beiA16 SER 26 HB3 0.10 0.09 -0.17 -0.04 3.93 3.91 1beiA16 PHE 27 H 0.26 0.20 0.04 -0.55 8.34 8.28 1beiA16 PHE 27 HA 0.04 0.27 0.85 -0.75 4.62 5.02 1beiA16 PHE 27 HB2 0.14 -0.04 0.13 -0.04 3.15 3.34 1beiA16 PHE 27 HB3 0.07 -0.00 -0.02 -0.04 3.06 3.07 1beiA16 PHE 27 HD2 0.13 -0.13 -0.19 -0.04 7.28 7.06 1beiA16 PHE 27 HE2 0.08 0.03 -0.02 -0.04 7.38 7.43 1beiA16 PHE 27 HZ 0.03 0.04 -0.00 -0.04 7.32 7.34 1beiA16 CYS 28 H 0.17 0.69 -0.00 -0.55 8.50 8.80 1beiA16 CYS 28 HA 0.08 0.09 0.77 -0.75 4.58 4.77 1beiA16 CYS 28 HB2 0.05 0.05 -0.03 -0.04 2.97 2.99 1beiA16 CYS 28 HB3 0.04 0.00 -0.06 -0.04 2.97 2.91 1beiA16 ARG 29 H 0.09 0.30 -0.97 -0.55 8.46 7.33 1beiA16 ARG 29 HA 0.05 0.07 0.14 -0.75 4.34 3.84 1beiA16 ARG 29 HB2 0.04 -0.05 -0.57 -0.04 1.90 1.27 1beiA16 ARG 29 HB3 0.03 0.18 -0.38 -0.04 1.80 1.59 1beiA16 ARG 29 HG2 0.05 0.02 -0.12 -0.04 1.67 1.57 1beiA16 ARG 29 HG3 0.09 -0.16 -0.48 -0.04 1.67 1.08 1beiA16 ARG 29 HD2 0.05 0.25 0.03 -0.04 3.22 3.52 1beiA16 ARG 29 HD3 0.03 0.02 -0.12 -0.04 3.22 3.10 1beiA16 LYS 30 H 0.03 -0.06 -0.38 -0.55 8.42 7.45 1beiA16 LYS 30 HA 0.01 0.26 0.74 -0.75 4.32 4.58 1beiA16 LYS 30 HB2 0.01 -0.17 0.09 -0.04 1.87 1.75 1beiA16 LYS 30 HB3 0.01 0.09 -0.03 -0.04 1.79 1.81 1beiA16 LYS 30 HG2 0.01 -0.08 -0.05 -0.04 1.46 1.31 1beiA16 LYS 30 HG3 0.01 -0.02 0.07 -0.04 1.46 1.48 1beiA16 LYS 30 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 1beiA16 LYS 30 HD3 0.01 0.03 -0.05 -0.04 1.68 1.62 1beiA16 LYS 30 HE2 0.01 -0.00 0.06 -0.04 2.99 3.01 1beiA16 LYS 30 HE3 0.01 0.05 0.06 -0.04 2.99 3.07 1beiA16 THR 31 H 0.02 -0.13 -0.05 -0.55 8.28 7.57 1beiA16 THR 31 HA -0.00 0.05 0.33 -0.75 4.39 4.01 1beiA16 THR 31 HB 0.02 -0.15 0.04 -0.04 4.32 4.20 1beiA16 THR 31 HG23 -0.01 0.02 -0.06 -0.04 1.22 1.13 1beiA16 CYS 32 H 0.02 0.29 -0.72 -0.55 8.50 7.54 1beiA16 CYS 32 HA -0.00 0.17 0.90 -0.75 4.58 4.89 1beiA16 CYS 32 HB2 0.01 -0.11 -0.10 -0.04 2.97 2.73 1beiA16 CYS 32 HB3 0.02 -0.06 -0.10 -0.04 2.97 2.78 1beiA16 GLY 33 H 0.01 -0.07 -0.21 -0.55 8.43 7.62 1beiA16 GLY 33 HA2 0.01 0.07 0.47 -0.51 4.01 4.05 1beiA16 GLY 33 HA3 0.00 0.16 0.92 -0.51 4.01 4.57 1beiA16 THR 34 H 0.02 0.24 0.20 -0.55 8.28 8.18 1beiA16 THR 34 HA 0.00 0.20 0.75 -0.75 4.39 4.59 1beiA16 THR 34 HB 0.01 0.21 -0.17 -0.04 4.32 4.33 1beiA16 THR 34 HG23 0.02 -0.06 -0.38 -0.04 1.22 0.76 1beiA16 CYS 35 H 0.02 0.16 0.04 -0.55 8.50 8.17 1beiA16 CYS 35 HA 0.01 0.22 0.63 -0.75 4.58 4.69 1beiA16 CYS 35 HB2 0.02 0.07 0.02 -0.04 2.97 3.03 1beiA16 CYS 35 HB3 0.03 0.00 -0.12 -0.04 2.97 2.84